#------------------------------------------------------------------------------
#$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $
#$Revision: 853 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2011627
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  e574
_journal_page_last  e575
_publ_section_title
;
Ethyl 2-benzyl-2-nitro-3-phenylpropanoate
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
loop_
_publ_author_name
  'Miller, Tod J.'
  'Fu, Yanwen'
  'Fronczek, Frank R.'
  'Hammer, Robert P.'
_chemical_formula_moiety  'C18 H19 N O4'
_chemical_formula_sum  'C18 H19 N O4'
_chemical_formula_weight  313.34
_symmetry_cell_setting  'Monoclinic'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  18.0850(6)
_cell_length_b  6.0670(2)
_cell_length_c  15.9830(6)
_cell_angle_alpha  90
_cell_angle_beta  113.280(2)
_cell_angle_gamma  90
_cell_volume  1610.90(10)
_cell_formula_units_Z  4
_cell_measurement_temperature  120
_exptl_crystal_density_diffrn  1.292
_diffrn_ambient_temperature  120
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  O1  .19690(6)  .44747(15)  .81248(6)  .0344(2) Uani d . 1 . . O
  O2  .26130(5)  .77258(14)  .83315(6)  .0267(2) Uani d . 1 . . O
  O3  .24154(5)  .95503(15)  .62506(6)  .0336(2) Uani d . 1 . . O
  O4  .15004(6)  .98732(15)  .67960(6)  .0331(2) Uani d . 1 . . O
  N1  .19922(6)  .87969(18)  .66197(7)  .0252(3) Uani d . 1 . . N
  C1  .20260(7)  .6323(2)  .68295(8)  .0211(3) Uani d . 1 . . C
  C2  .21764(7)  .6072(2)  .78347(9)  .0238(3) Uani d . 1 . . C
  C3  .28908(8)  .7509(2)  .93147(8)  .0317(3) Uani d . 1 . . C
  H3A  .3184  .6102  .9522  .038 Uiso calc R 1 . . H
  H3B  .2429  .7542  .9500  .038 Uiso calc R 1 . . H
  C4  .34387(9)  .9424(3)  .97160(10)  .0430(4) Uani d . 1 . . C
  H4A  .3874  .9419  .9497  .064 Uiso calc R 1 . . H
  H4B  .3668  .9307 1.0382  .064 Uiso calc R 1 . . H
  H4C  .3133 1.0800  .9533  .064 Uiso calc R 1 . . H
  C5  .11964(7)  .5389(2)  .62068(8)  .0239(3) Uani d . 1 . . C
  H5A  .1183  .3795  .6332  .029 Uiso calc R 1 . . H
  H5B  .0776  .6118  .6359  .029 Uiso calc R 1 . . H
  C6  .10002(7)  .5703(2)  .52041(8)  .0223(3) Uani d . 1 . . C
  C7  .06529(7)  .7666(2)  .47761(8)  .0262(3) Uani d . 1 . . C
  H7  .0529  .8784  .5116  .031 Uiso calc R 1 . . H
  C8  .04857(7)  .8012(2)  .38620(9)  .0299(3) Uani d . 1 . . C
  H8  .0250  .9361  .3580  .036 Uiso calc R 1 . . H
  C9  .06622(7)  .6395(2)  .33618(9)  .0312(3) Uani d . 1 . . C
  H9  .0551  .6635  .2736  .037 Uiso calc R 1 . . H
  C10  .09997(8)  .4427(2)  .37699(9)  .0319(3) Uani d . 1 . . C
  H10  .1117  .3311  .3424  .038 Uiso calc R 1 . . H
  C11  .11678(7)  .4080(2)  .46869(9)  .0280(3) Uani d . 1 . . C
  H11  .1399  .2723  .4964  .034 Uiso calc R 1 . . H
  C12  .27142(7)  .5200(2)  .66547(9)  .0237(3) Uani d . 1 . . C
  H12A  .2592  .3606  .6560  .028 Uiso calc R 1 . . H
  H12B  .2721  .5796  .6081  .028 Uiso calc R 1 . . H
  C13  .35516(7)  .5457(2)  .73967(8)  .0248(3) Uani d . 1 . . C
  C14  .38473(8)  .3836(2)  .80657(9)  .0308(3) Uani d . 1 . . C
  H14  .3528  .2577  .8045  .037 Uiso calc R 1 . . H
  C15  .46038(8)  .4052(3)  .87614(10)  .0380(4) Uani d . 1 . . C
  H15  .4799  .2944  .9216  .046 Uiso calc R 1 . . H
  C16  .50754(8)  .5872(3)  .87959(10)  .0387(4) Uani d . 1 . . C
  H16  .5591  .6023  .9277  .046 Uiso calc R 1 . . H
  C17  .47938(8)  .7465(3)  .81288(9)  .0354(3) Uani d . 1 . . C
  H17  .5121  .8704  .8146  .042 Uiso calc R 1 . . H
  C18  .40359(7)  .7269(2)  .74330(9)  .0287(3) Uani d . 1 . . C
  H18  .3846  .8379  .6978  .034 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  O1  .0439(6)  .0298(5)  .0319(5)  -.0065(5)  .0174(4)  .0046(4)
  O2  .0314(5)  .0255(5)  .0224(4)  -.0006(4)  .0099(4)  .0000(4)
  O3  .0358(5)  .0265(5)  .0388(6)  -.0061(4)  .0150(4)  .0070(4)
  O4  .0420(5)  .0239(5)  .0333(5)  .0089(4)  .0147(4)  -.0008(4)
  N1  .0292(6)  .0193(6)  .0237(5)  -.0007(5)  .0068(5)  .0005(5)
  C1  .0255(6)  .0139(6)  .0245(6)  .0006(5)  .0104(5)  .0017(5)
  C2  .0240(6)  .0216(7)  .0275(7)  .0026(5)  .0120(5)  .0011(6)
  C3  .0342(7)  .0390(8)  .0208(7)  .0020(6)  .0096(5)  .0014(6)
  C4  .0398(8)  .0600(11)  .0279(7)  -.0124(8)  .0121(6)  -.0082(8)
  C5  .0233(6)  .0194(6)  .0289(7)  -.0013(5)  .0104(5)  .0008(5)
  C6  .0183(6)  .0204(7)  .0274(6)  -.0026(5)  .0082(5)  -.0014(5)
  C7  .0253(6)  .0229(7)  .0291(7)  .0015(5)  .0093(5)  -.0020(6)
  C8  .0279(6)  .0267(7)  .0296(7)  -.0002(6)  .0057(5)  .0036(6)
  C9  .0273(7)  .0399(8)  .0250(7)  -.0072(6)  .0088(5)  -.0031(7)
  C10  .0272(6)  .0352(8)  .0334(8)  -.0021(6)  .0121(6)  -.0102(7)
  C11  .0255(6)  .0219(7)  .0340(7)  .0012(6)  .0091(5)  -.0026(6)
  C12  .0256(6)  .0196(6)  .0266(7)  -.0002(5)  .0111(5)  -.0006(6)
  C13  .0255(6)  .0260(7)  .0253(6)  .0026(6)  .0127(5)  -.0013(6)
  C14  .0301(7)  .0307(8)  .0340(7)  .0032(6)  .0153(6)  .0030(6)
  C15  .0354(8)  .0474(10)  .0305(7)  .0102(7)  .0123(6)  .0077(7)
  C16  .0257(7)  .0562(10)  .0304(7)  .0020(7)  .0072(6)  -.0049(7)
  C17  .0281(7)  .0412(9)  .0378(8)  -.0074(6)  .0140(6)  -.0077(7)
  C18  .0268(6)  .0301(7)  .0310(7)  -.0012(6)  .0134(5)  .0002(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  O1 C2 . 1.1966(15) ?
  O2 C2 . 1.3286(15) ?
  O2 C3 . 1.4544(14) ?
  O3 N1 . 1.2245(13) ?
  O4 N1 . 1.2228(13) ?
  N1 C1 . 1.5336(16) ?
  C1 C2 . 1.5276(17) ?
  C1 C12 . 1.5384(17) ?
  C1 C5 . 1.5435(16) ?
  C3 C4 . 1.497(2) ?
  C3 H3A .  .9900 ?
  C3 H3B .  .9900 ?
  C4 H4A .  .9800 ?
  C4 H4B .  .9800 ?
  C4 H4C .  .9800 ?
  C5 C6 . 1.5102(17) ?
  C5 H5A .  .9900 ?
  C5 H5B .  .9900 ?
  C6 C7 . 1.3934(17) ?
  C6 C11 . 1.3936(18) ?
  C7 C8 . 1.3859(18) ?
  C7 H7 .  .9500 ?
  C8 C9 . 1.3802(19) ?
  C8 H8 .  .9500 ?
  C9 C10 . 1.382(2) ?
  C9 H9 .  .9500 ?
  C10 C11 . 1.3901(19) ?
  C10 H10 .  .9500 ?
  C11 H11 .  .9500 ?
  C12 C13 . 1.5181(17) ?
  C12 H12A .  .9900 ?
  C12 H12B .  .9900 ?
  C13 C18 . 1.3924(18) ?
  C13 C14 . 1.3942(18) ?
  C14 C15 . 1.3867(19) ?
  C14 H14 .  .9500 ?
  C15 C16 . 1.383(2) ?
  C15 H15 .  .9500 ?
  C16 C17 . 1.379(2) ?
  C16 H16 .  .9500 ?
  C17 C18 . 1.3873(18) ?
  C17 H17 .  .9500 ?
  C18 H18 .  .9500 ?